3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide

C12H15ClN6O — CID 6210783

IUPAC3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(C)cc1/C=N\NC(=O)CCn1cc(Cl)cn1
InChIInChI=1S/C12H15ClN6O/c1-9-10(7-18(2)17-9)5-14-16-12(20)3-4-19-8-11(13)6-15-19/h5-8H,3-4H2,1-2H3,(H,16,20)/b14-5-
InChIKeyOAPJYWMMLLOCMH-RZNTYIFUSA-N
MW294.75 g/mol
LogP1.12
Rot. Bonds5

About 3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide

3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide (PubChem CID 6210783) has the molecular formula C12H15ClN6O and a molecular weight of 294.75 g/mol. Its IUPAC name is 3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
PubChem CID6210783
Molecular FormulaC12H15ClN6O
Molecular Weight294.75 g/mol
Exact Mass294.10
IUPAC Name3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide
SMILESCc1nn(C)cc1/C=N\NC(=O)CCn1cc(Cl)cn1
InChIInChI=1S/C12H15ClN6O/c1-9-10(7-18(2)17-9)5-14-16-12(20)3-4-19-8-11(13)6-15-19/h5-8H,3-4H2,1-2H3,(H,16,20)/b14-5-
InChIKeyOAPJYWMMLLOCMH-RZNTYIFUSA-N
XLogP1.12
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.75
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The IUPAC name of 3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide (CID 6210783) is 3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide.
What is the SMILES notation for 3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The canonical SMILES for 3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide is Cc1nn(C)cc1/C=N\NC(=O)CCn1cc(Cl)cn1.
What is the InChIKey of 3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
The InChIKey is OAPJYWMMLLOCMH-RZNTYIFUSA-N. The full InChI is InChI=1S/C12H15ClN6O/c1-9-10(7-18(2)17-9)5-14-16-12(20)3-4-19-8-11(13)6-15-19/h5-8H,3-4H2,1-2H3,(H,16,20)/b14-5-.
What are the key properties of 3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide?
3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide has a molecular weight of 294.75 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloropyrazol-1-yl)-N-[(Z)-(1,3-dimethylpyrazol-4-yl)methylideneamino]propanamide is sourced from PubChem (CID 6210783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).